Crystallography Open Database

Information card for entry 1545959

Preview

Coordinates	1545959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H34 O3
Calculated formula	C27 H34 O3
SMILES	O=C1C(=CC2([C@H](C=C[C@H]2C(=O)OCC)c2ccccc2)C=C1C(C)(C)C)C(C)(C)C.O=C1C(=CC2([C@@H](C=C[C@@H]2C(=O)OCC)c2ccccc2)C=C1C(C)(C)C)C(C)(C)C
Title of publication	Tandem Spirocyclopropanation/Rearrangement Reaction of Vinyl p-Quinone Methides with Sulfonium Salts: Synthesis of Spirocyclopentenyl p-Dienones.
Authors of publication	Zhang, Xiang-Zhi; Deng, Yu-Hua; Gan, Kang-Ji; Yan, Xu; Yu, Ke-Yin; Wang, Fang-Xin; Fan, Chun-An
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	7
Pages of publication	1752 - 1755
a	9.8361 ± 0.001 Å
b	9.9871 ± 0.001 Å
c	12.5171 ± 0.0014 Å
α	98.404 ± 0.009°
β	92.358 ± 0.009°
γ	94.506 ± 0.008°
Cell volume	1210.9 ± 0.2 Å³
Cell temperature	291.89 ± 0.1 K
Ambient diffraction temperature	291.89 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1509
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1608
Weighted residual factors for all reflections included in the refinement	0.2233
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196092 (current)	2017-05-05	cif/ Adding structures of 1545959 via cif-deposit CGI script.	1545959.cif